New Interactive and Automatic Algorithms for the Assignment of NMR Spectra
The assignment of the resonances in 1H-NMR spectra to individual protons in small proteins relies on three types of magnetization transfers: along three chemical bonds, i.e., between protons attached to neighboring heavy atoms (e.g., COSY), within a spin system (e.g., TOCSY), and through space covering short distances (e.g., NOESY). Several aspects of the assignment problem favor the use of computers: Due to the large number of cross peaks and of initially possible assignments, bookkeeping is best done by computer programs. Furthermore, increased reliability of the results is obtained by systematically checking all assignments for consistency with respect to all other data. Finally, the need of good interactive graphics software is obvious since the basic data is usually provided in a graphical form, i.e., as multi-dimensional spectra.
KeywordsSpin System Cross Peak Magnetization Transfer Peak List Peak Picking
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